| dc.creator | junxi, liang | |
| dc.creator | Yu, Duan | |
| dc.creator | Jun, Bai | |
| dc.creator | Qiong, Su | |
| dc.creator | Zhenhua, Li | |
| dc.creator | Lili, Zhang | |
| dc.date | 2021-09-14 | |
| dc.date.accessioned | 2021-10-04T15:10:14Z | |
| dc.date.available | 2021-10-04T15:10:14Z | |
| dc.identifier | http://www.jcchems.com/index.php/JCCHEMS/article/view/1800 | |
| dc.identifier.uri | https://revistaschilenas.uchile.cl/handle/2250/177036 | |
| dc.description | In the present work, the considered hydrogen abstraction (HAT) reactions of CCl3H molecule driven by three different small anions MO− (M = Be, B, and Al) have been investigated using electronic structure calculations. While full geometry optimizations were operated to locate all of the relevant stationary points using the DFT-BHandHLYP/aug-cc-pVTZ level, the potential-energy profiles were constructed using the coupled-cluster theory with extrapolation to complete basis set CCSD(T)/CBS. Our theoretical findings suggest that the most favored pathway determined for the HAT reactions mainly stems from the MO− type, namely, for facilitating the HAT pathway the B atom is predicted to be an inherent key in the BO−-reaction whereas it becomes O atom in both BeO−- and AlO−-reactions. Of the three favored pathways obtained here, the activations of the CCl3H in the presence of both BeO− and AlO− anions are significantly efficient, in which the energy barrier for the cleavage of the C-H bond with the assistance of BeO− was to be relatively low. Again, through the transition state theory the rate constants at 298-1000 K are also evaluated for the most favored HAT reactions studied here, indicating the lower the temperature, the faster the BO− chemical reaction.
| en-US |
| dc.format | application/pdf | |
| dc.language | eng | |
| dc.publisher | Sociedad Chilena de Química | en-US |
| dc.relation | http://www.jcchems.com/index.php/JCCHEMS/article/view/1800/488 | |
| dc.rights | Copyright (c) 2021 SChQ | en-US |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/4.0 | en-US |
| dc.source | Journal of the Chilean Chemical Society; Vol 66 No 3 (2021): Journal of the Chilean Chemical Society; 5273-5279 | en-US |
| dc.source | 0717-9707 | |
| dc.source | 0717-9324 | |
| dc.subject | diatomic anion; H-atom abstraction; quantum chemical calculation | en-US |
| dc.title | COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCl3H BY SMALL OXYGEN-CONTAINING ANIONS MO− WITH M = Be, B, AND Al | en-US |
| dc.type | info:eu-repo/semantics/article | |
| dc.type | info:eu-repo/semantics/publishedVersion | |
